# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_5388b-84

_audit_update_record             
;
2013-02-19 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H21 N O7'
_chemical_formula_sum            'C21 H21 N O7'
_chemical_formula_weight         399.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.724(5)
_cell_length_b                   10.193(4)
_cell_length_c                   12.477(4)
_cell_angle_alpha                79.98(3)
_cell_angle_beta                 89.35(4)
_cell_angle_gamma                89.15(4)
_cell_volume                     967.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      66.58

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      1.371
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12697
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         66.58
_reflns_number_total             3416
_reflns_number_gt                2572
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII(Johnson,1976) and PLUTON(Spek,1990)'
_computing_publication_material  'SHELXL97(Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1435P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0056(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3291
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2113
_refine_ls_wR_factor_gt          0.1858
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.29060(18) 0.97486(15) 0.14082(12) 0.0456(4) Uani 1 1 d . . .
O2 O 0.2950(2) 0.86712(18) 0.30923(14) 0.0656(6) Uani 1 1 d . . .
O3 O 0.2488(2) 1.19538(18) -0.22704(12) 0.0564(5) Uani 1 1 d . . .
O4 O 0.2811(2) 1.47795(19) 0.18733(14) 0.0615(5) Uani 1 1 d . . .
O5 O 0.1921(2) 1.4787(2) 0.35867(15) 0.0676(6) Uani 1 1 d . . .
O6 O 1.0143(2) 1.2076(2) 0.21518(17) 0.0757(6) Uani 1 1 d . . .
O7 O 0.8258(2) 1.3216(2) 0.10116(14) 0.0694(6) Uani 1 1 d . . .
N1 N 0.6324(3) 1.2429(2) 0.46162(16) 0.0536(6) Uani 1 1 d . . .
H1A H 0.6520 1.2170 0.5270 0.064 Uiso 1 1 d . . .
C1 C 0.3353(3) 0.9686(2) 0.24659(17) 0.0462(6) Uani 1 1 d . . .
C2 C 0.4248(3) 1.0799(2) 0.27523(17) 0.0440(5) Uani 1 1 d . . .
H2A H 0.4565 1.0769 0.3473 0.053 Uiso 1 1 calc R . .
C3 C 0.4646(2) 1.1891(2) 0.20117(16) 0.0371(5) Uani 1 1 d . . .
C4 C 0.4179(2) 1.1927(2) 0.08922(16) 0.0363(5) Uani 1 1 d . . .
C5 C 0.4518(3) 1.2981(2) 0.00225(17) 0.0444(5) Uani 1 1 d . . .
H5A H 0.5130 1.3715 0.0154 0.053 Uiso 1 1 calc R . .
C6 C 0.3961(3) 1.2945(2) -0.10105(17) 0.0494(6) Uani 1 1 d . . .
H6A H 0.4209 1.3648 -0.1570 0.059 Uiso 1 1 calc R . .
C7 C 0.3027(3) 1.1866(2) -0.12332(16) 0.0419(5) Uani 1 1 d . . .
C8 C 0.2717(3) 1.0785(2) -0.04039(16) 0.0404(5) Uani 1 1 d . . .
H8A H 0.2143 1.0038 -0.0545 0.048 Uiso 1 1 calc R . .
C9 C 0.3282(2) 1.0848(2) 0.06294(16) 0.0379(5) Uani 1 1 d . . .
C10 C 0.5548(2) 1.30512(19) 0.24077(15) 0.0373(5) Uani 1 1 d . . .
H10A H 0.5648 1.3784 0.1788 0.045 Uiso 1 1 calc R . .
C11 C 0.4453(3) 1.3545(2) 0.32820(17) 0.0421(5) Uani 1 1 d . . .
C12 C 0.4834(3) 1.3148(2) 0.43491(17) 0.0475(6) Uani 1 1 d . . .
C13 C 0.7649(3) 1.2295(2) 0.38822(18) 0.0480(6) Uani 1 1 d . . .
C14 C 0.7349(3) 1.2659(2) 0.28061(17) 0.0409(5) Uani 1 1 d . . .
C15 C 0.1472(3) 1.0908(3) -0.2527(2) 0.0592(7) Uani 1 1 d . . .
H15A H 0.1164 1.1101 -0.3282 0.089 Uiso 1 1 calc R . .
H15B H 0.0440 1.0825 -0.2086 0.089 Uiso 1 1 calc R . .
H15C H 0.2124 1.0088 -0.2388 0.089 Uiso 1 1 calc R . .
C16 C 0.3015(3) 1.4408(2) 0.28418(18) 0.0440(5) Uani 1 1 d . . .
C17 C 0.0530(4) 1.5668(3) 0.3148(3) 0.0797(9) Uani 1 1 d . . .
H17A H -0.0189 1.5871 0.3732 0.120 Uiso 1 1 calc R . .
H17B H -0.0150 1.5244 0.2670 0.120 Uiso 1 1 calc R . .
H17C H 0.1001 1.6477 0.2749 0.120 Uiso 1 1 calc R . .
C18 C 0.8741(3) 1.2605(2) 0.19936(19) 0.0470(6) Uani 1 1 d . . .
C19 C 0.9483(4) 1.3194(4) 0.0135(2) 0.0878(11) Uani 1 1 d . . .
H19A H 0.9034 1.3712 -0.0521 0.132 Uiso 1 1 calc R . .
H19B H 0.9674 1.2291 0.0032 0.132 Uiso 1 1 calc R . .
H19C H 1.0558 1.3563 0.0312 0.132 Uiso 1 1 calc R . .
C20 C 0.3812(4) 1.3412(3) 0.5328(2) 0.0676(8) Uani 1 1 d . . .
H20A H 0.2679 1.3041 0.5319 0.101 Uiso 1 1 calc R . .
H20B H 0.3710 1.4356 0.5308 0.101 Uiso 1 1 calc R . .
H20C H 0.4397 1.3009 0.5980 0.101 Uiso 1 1 calc R . .
C21 C 0.9305(4) 1.1789(3) 0.4413(2) 0.0677(8) Uani 1 1 d . . .
H21A H 1.0044 1.1460 0.3892 0.102 Uiso 1 1 calc R . .
H21B H 0.9067 1.1082 0.5009 0.102 Uiso 1 1 calc R . .
H21C H 0.9871 1.2500 0.4679 0.102 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0579(9) 0.0351(9) 0.0392(9) 0.0077(6) -0.0116(6) -0.0075(7)
O2 0.0878(12) 0.0520(11) 0.0480(10) 0.0202(8) -0.0212(8) -0.0247(9)
O3 0.0799(10) 0.0527(10) 0.0337(9) 0.0024(7) -0.0121(7) -0.0122(8)
O4 0.0666(10) 0.0630(12) 0.0490(11) 0.0052(8) -0.0083(7) 0.0193(8)
O5 0.0749(12) 0.0640(13) 0.0618(12) -0.0071(9) 0.0070(8) 0.0200(10)
O6 0.0502(10) 0.0829(15) 0.0826(14) 0.0160(11) -0.0011(8) 0.0149(9)
O7 0.0576(9) 0.0960(16) 0.0462(10) 0.0091(9) 0.0002(7) 0.0229(10)
N1 0.0675(12) 0.0538(12) 0.0347(11) 0.0066(8) -0.0153(8) -0.0015(10)
C1 0.0542(12) 0.0388(12) 0.0397(12) 0.0108(9) -0.0120(9) -0.0050(10)
C2 0.0547(11) 0.0375(12) 0.0357(11) 0.0058(9) -0.0121(8) -0.0040(9)
C3 0.0376(9) 0.0343(11) 0.0372(11) 0.0001(8) -0.0068(7) 0.0045(8)
C4 0.0430(10) 0.0287(11) 0.0349(11) 0.0005(8) -0.0056(7) 0.0036(8)
C5 0.0555(12) 0.0342(12) 0.0408(12) 0.0023(8) -0.0076(8) -0.0059(9)
C6 0.0695(14) 0.0380(13) 0.0367(12) 0.0061(9) -0.0048(9) -0.0093(11)
C7 0.0523(11) 0.0367(12) 0.0345(11) 0.0007(8) -0.0057(8) 0.0013(9)
C8 0.0484(11) 0.0339(11) 0.0373(12) -0.0014(8) -0.0070(8) -0.0005(9)
C9 0.0448(10) 0.0271(10) 0.0381(12) 0.0043(8) -0.0035(8) 0.0010(8)
C10 0.0466(10) 0.0283(10) 0.0337(11) 0.0038(7) -0.0068(7) 0.0019(8)
C11 0.0511(11) 0.0356(11) 0.0373(12) -0.0002(8) -0.0044(8) -0.0012(9)
C12 0.0606(13) 0.0413(12) 0.0386(12) -0.0006(9) -0.0052(9) -0.0064(10)
C13 0.0539(12) 0.0367(12) 0.0500(13) 0.0033(9) -0.0159(9) -0.0019(10)
C14 0.0464(11) 0.0306(11) 0.0429(12) 0.0026(8) -0.0112(8) -0.0008(8)
C15 0.0739(15) 0.0567(15) 0.0471(14) -0.0071(11) -0.0197(11) -0.0061(12)
C16 0.0514(11) 0.0335(12) 0.0462(13) -0.0048(9) -0.0008(9) 0.0022(9)
C17 0.0701(17) 0.068(2) 0.100(2) -0.0132(17) 0.0062(15) 0.0294(15)
C18 0.0439(11) 0.0363(12) 0.0574(14) 0.0025(9) -0.0107(9) -0.0007(9)
C19 0.0727(17) 0.122(3) 0.0583(18) 0.0105(17) 0.0143(13) 0.0309(18)
C20 0.0850(17) 0.0754(19) 0.0406(14) -0.0048(12) 0.0042(11) -0.0087(15)
C21 0.0714(15) 0.0615(17) 0.0633(16) 0.0102(12) -0.0300(12) 0.0016(13)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.358(3) . ?
O1 C9 1.382(2) . ?
O2 C1 1.225(3) . ?
O3 C7 1.352(3) . ?
O3 C15 1.416(3) . ?
O4 C16 1.213(3) . ?
O5 C16 1.351(3) . ?
O5 C17 1.440(4) . ?
O6 C18 1.205(3) . ?
O7 C18 1.329(3) . ?
O7 C19 1.441(3) . ?
N1 C12 1.368(3) . ?
N1 C13 1.387(3) . ?
N1 H1A 0.83(3) . ?
C1 C2 1.436(3) . ?
C2 C3 1.354(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.441(3) . ?
C3 C10 1.538(3) . ?
C4 C9 1.396(3) . ?
C4 C5 1.413(3) . ?
C5 C6 1.370(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.393(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.395(3) . ?
C8 C9 1.378(3) . ?
C8 H8A 0.9300 . ?
C10 C14 1.507(3) . ?
C10 C11 1.522(3) . ?
C10 H10A 0.9800 . ?
C11 C12 1.357(3) . ?
C11 C16 1.458(3) . ?
C12 C20 1.508(3) . ?
C13 C14 1.351(3) . ?
C13 C21 1.490(4) . ?
C14 C18 1.477(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C9 121.46(16) . . ?
C7 O3 C15 118.03(17) . . ?
C16 O5 C17 115.3(2) . . ?
C18 O7 C19 116.6(2) . . ?
C12 N1 C13 124.0(2) . . ?
C12 N1 H1A 117(2) . . ?
C13 N1 H1A 118(2) . . ?
O2 C1 O1 116.32(19) . . ?
O2 C1 C2 125.9(2) . . ?
O1 C1 C2 117.83(18) . . ?
C3 C2 C1 122.42(19) . . ?
C3 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
C2 C3 C4 118.75(18) . . ?
C2 C3 C10 118.42(18) . . ?
C4 C3 C10 122.82(17) . . ?
C9 C4 C5 116.11(18) . . ?
C9 C4 C3 118.18(18) . . ?
C5 C4 C3 125.69(18) . . ?
C6 C5 C4 121.32(19) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 120.79(19) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
O3 C7 C6 115.88(19) . . ?
O3 C7 C8 124.53(18) . . ?
C6 C7 C8 119.59(19) . . ?
C9 C8 C7 118.47(18) . . ?
C9 C8 H8A 120.8 . . ?
C7 C8 H8A 120.8 . . ?
C8 C9 O1 115.03(17) . . ?
C8 C9 C4 123.66(19) . . ?
O1 C9 C4 121.32(18) . . ?
C14 C10 C11 111.47(17) . . ?
C14 C10 C3 111.32(17) . . ?
C11 C10 C3 110.18(16) . . ?
C14 C10 H10A 107.9 . . ?
C11 C10 H10A 107.9 . . ?
C3 C10 H10A 107.9 . . ?
C12 C11 C16 126.6(2) . . ?
C12 C11 C10 120.2(2) . . ?
C16 C11 C10 113.20(18) . . ?
C11 C12 N1 118.8(2) . . ?
C11 C12 C20 128.0(2) . . ?
N1 C12 C20 113.2(2) . . ?
C14 C13 N1 118.96(19) . . ?
C14 C13 C21 127.5(2) . . ?
N1 C13 C21 113.5(2) . . ?
C13 C14 C18 121.11(19) . . ?
C13 C14 C10 120.28(19) . . ?
C18 C14 C10 118.51(18) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 O5 121.6(2) . . ?
O4 C16 C11 122.82(19) . . ?
O5 C16 C11 115.55(19) . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 O7 122.0(2) . . ?
O6 C18 C14 126.9(2) . . ?
O7 C18 C14 111.12(18) . . ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        66.58
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.073










# publcif 5388b-84 _publcif_jmolscript.group loop start
loop_
_publcif_jmolscript.group
_publcif_jmolscript.id
_publcif_jmolscript.model
_publcif_jmolscript.model_type
_publcif_jmolscript.type
_publcif_jmolscript.type_group
_publcif_jmolscript.caption
_publcif_jmolscript.script

? ? ? ? ? ? ? ?
fig1 . 1 o jmolApplet . .
;
# Jmol state version 11.5.37 2008-04-29 08:46;
# fullName = "jmolApplet0__17398933122430238__";
# documentBase = "http://127.0.0.1:56257/tmp/jmolo.1.htm?id=fig1";
# codeBase = "http://127.0.0.1:56257/";

function _setWindowState();
# height 494;
# width 494;
stateVersion = 1105037;
backgroundColor = "[xffffff]";
axis1Color = "[x000000]";
axis2Color = "[x000000]";
axis3Color = "[x000000]";
ambientPercent = 45;
diffusePercent = 84;
specular = true;
specularPercent = 22;
specularPower = 40;
specularExponent = 6;
statusReporting = true;
end function;

function _setFileState();

set allowEmbeddedScripts false;
set autoBond true;
set appendNew true;
set appletProxy "";
set applySymmetryToBonds false;
set bondRadiusMilliAngstroms 150;
set bondTolerance 0.45;
set defaultDirectory "";
set defaultLattice {0.0 0.0 0.0};
set defaultLoadScript "";
set defaultVDW Jmol;
set loadFormat "http://www.rcsb.org/pdb/files/%FILE.pdb";
set forceAutoBond false;
set minBondDistance 0.4;
set percentVdwAtom 20;
set smartAromatic true;
load /*file*/"";

end function;

function _setVariableState();

set defaultanglelabel "%VALUE %UNITS";
set defaultcolorscheme "jmol";
set defaultdirectory "";
set defaultdistancelabel "%VALUE %UNITS";
set defaultdrawarrowscale 0.5;
set defaultlattice "{0.0 0.0 0.0}";
set defaultloadscript "";
set defaulttorsionlabel "%VALUE %UNITS";
set defaulttranslucent 0.5;
set defaultvdw "Jmol";
set allowembeddedscripts false;
set allowrotateselected false;
set appletproxy "";
set applysymmetrytobonds false;
set autobond true;
set autofps false;
set axes unitcell;
set axesmode 2;
set axesscale 2.0;
set bondmodeor false;
set bondradiusmilliangstroms 150;
set bondtolerance 0.45;
set cartoonrockets false;
set chaincasesensitive false;
set dataseparator "~~~";
set delaymaximumms 0;
set dipolescale 1.0;
set disablepopupmenu false;
set displaycellparameters false;
set dotsselectedonly false;
set dotsurface true;
set drawpicking false;
set dynamicmeasurements false;
set ellipsoidarcs true;
set ellipsoidaxes true;
set ellipsoidaxisdiameter 0.02;
set ellipsoidball true;
set ellipsoiddotcount 200;
set ellipsoiddots false;
set ellipsoidfill true;
set forceautobond false;
set greyscalerendering false;
set hbondsbackbone false;
set hbondssolid false;
set helppath "http://www.stolaf.edu/academics/chemapps/jmol/docs/index.htm";
set hermitelevel 0;
set hidenameinpopup false;
set hidenavigationpoint false;
set highresolution false;
set historylevel 0;
set hoverdelay 0.5;
set isosurfacepropertysmoothing true;
set justifymeasurements false;
set loadformat "http://www.rcsb.org/pdb/files/%FILE.pdb";
set measureallmodels false;
set measurementlabels true;
set minbonddistance 0.4;
set navigationperiodic false;
set navigationspeed 5.0;
set percentvdwatom 20;
set pickingspinrate 10;
set propertyatomnumberfield 0;
set propertycolorscheme "roygb";
set propertydatafield 0;
set rangeselected false;
set ribbonaspectratio 16;
set ribbonborder false;
set rocketbarrels false;
set selecthetero true;
set selecthydrogen true;
set sheetsmoothing 1.0;
set showhiddenselectionhalos false;
set showhydrogens true;
set showmeasurements true;
set showmultiplebonds true;
set shownavigationpointalways false;
set smartaromatic true;
set solventprobe false;
set solventproberadius 1.2;
set ssbondsbackbone false;
set stereodegrees 5;
set strandcountformeshribbon 7;
set strandcountforstrands 5;
set testflag1 false;
set testflag2 false;
set testflag3 false;
set testflag4 false;
set tracealpha true;
set usenumberlocalization true;
set vectorscale 1.0;
set vibrationperiod 1.0;
set vibrationscale 1.0;
set wireframerotation false;
set zoomlarge true;
set zshade false;

#user-defined variables;
axisscale = 2.0;

# label defaults;
select none;
color label none;
background label none;
set labelOffset 4 4;
set labelAlignment left;
set labelPointer off;
font label 13.0 SansSerif Plain;

end function;

function _setModelState();

select ({8 11 15 17 20 23 29:31 34:36 39:41 43:45 47:49});
Spacefill 0.15;
select ({0:7 9 10 12:14 16 18 19 21 22 24:28 32 33 37 38 42 46});
Spacefill 0.0;
select BONDS ({0:51});
wireframe 0.07;
color bonds opaque [x808080];

measures delete;
select *; set measures nanometers;
font measures 16.0 Serif Bold;
select measures ({null});
select ({0:7 9 10 12:14 16 18 19 21 22 24:28 32 33 37 38 42 46});
Ellipsoids 50;

axes off;
font axes 14.0 SansSerif Plain;
axisScale = 2.0;

boundBox off;

unitcell off;

frank on;
font frank 16.0 SansSerif Bold;
set fontScaling true;

end function;

function _setPerspectiveState();
set perspectiveModel 11;
set scaleAngstromsPerInch 0.0;
set perspectiveDepth false;
set visualRange 5.0;
set cameraDepth 3.0;
boundbox corners {0.0 0.0 -4.0323324} {8.364503 17.389427 12.286202} # volume
= 2373.5947;
center {3.9168215 13.183028 2.3007288};
moveto 0.0 { -179 387 -905 157.75} 100.0 0.0 0.0 {3.9168215 13.183028
2.3007288} 8.62681 {0.0 0.0 0.0} -2.4762824 -67.31151 50.0;;
slab 100;depth 0;
set spinX 0; set spinY 30; set spinZ 0; set spinFps 30;
end function;

function _setSelectionState();
select ({0:49});
set hideNotSelected false;
end function;

function _setState();
initialize;
set refreshing false;
_setWindowState;
_setFileState;
_setVariableState;
_setModelState;
_setPerspectiveState;
_setSelectionState;
set refreshing true;
set antialiasDisplay false;
set antialiasTranslucent true;
set antialiasImages true;
end function;

_setState;
;
# publcif 5388b-84 _publcif_jmolscript.group loop end

_database_code_depnum_ccdc_archive 'CCDC 981122'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5413

_audit_update_record             
;
2013-02-19 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H19 N O7'
_chemical_formula_sum            'C21 H19 N O7'
_chemical_formula_weight         397.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.747(5)
_cell_length_b                   26.405(11)
_cell_length_c                   9.973(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.683(12)
_cell_angle_gamma                90.00
_cell_volume                     1920.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      72.62

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      1.374
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14588
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         72.62
_reflns_number_total             3748
_reflns_number_gt                2815
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII(Johnson,1976) and PLUTON(Spek,1990)'
_computing_publication_material  'SHELXL97(Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0978P)²+0.0738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3748
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1768
_refine_ls_wR_factor_gt          0.1608
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2531(2) 0.25741(5) 0.38777(16) 0.0544(4) Uani 1 1 d . . .
O2 O 0.0576(2) 0.24135(6) 0.49958(19) 0.0660(5) Uani 1 1 d . . .
O3 O 0.7538(2) 0.28000(6) 0.21709(17) 0.0631(4) Uani 1 1 d . . .
O4 O 0.5266(2) 0.37151(7) 0.76287(18) 0.0712(5) Uani 1 1 d . . .
O5 O 0.2927(2) 0.39289(7) 0.83347(16) 0.0644(5) Uani 1 1 d . . .
O6 O 0.1826(3) 0.45249(8) 0.13616(18) 0.0810(6) Uani 1 1 d . . .
O7 O -0.0032(2) 0.40028(6) 0.20018(14) 0.0595(4) Uani 1 1 d . . .
N1 N 0.2527(3) 0.51787(7) 0.5504(2) 0.0564(5) Uani 1 1 d . . .
C1 C 0.1434(3) 0.27356(8) 0.4633(2) 0.0512(5) Uani 1 1 d . . .
C2 C 0.1425(3) 0.32720(8) 0.4914(2) 0.0507(5) Uani 1 1 d . . .
H2A H 0.0619 0.3397 0.5346 0.061 Uiso 1 1 calc R . .
C3 C 0.2548(2) 0.35961(7) 0.45687(18) 0.0435(4) Uani 1 1 d . . .
C4 C 0.3834(2) 0.34051(7) 0.39249(17) 0.0427(4) Uani 1 1 d . . .
C5 C 0.5232(3) 0.36929(8) 0.36931(19) 0.0465(5) Uani 1 1 d . . .
H5A H 0.5339 0.4035 0.3931 0.056 Uiso 1 1 calc R . .
C6 C 0.6438(3) 0.34805(8) 0.3126(2) 0.0507(5) Uani 1 1 d . . .
H6A H 0.7360 0.3677 0.2991 0.061 Uiso 1 1 calc R . .
C7 C 0.6292(3) 0.29645(8) 0.2745(2) 0.0498(5) Uani 1 1 d . . .
C8 C 0.4955(3) 0.26697(8) 0.2979(2) 0.0494(5) Uani 1 1 d . . .
H8A H 0.4853 0.2328 0.2740 0.059 Uiso 1 1 calc R . .
C9 C 0.3759(3) 0.28919(7) 0.35778(19) 0.0454(5) Uani 1 1 d . . .
C10 C 0.2515(2) 0.41492(7) 0.48721(19) 0.0446(5) Uani 1 1 d . . .
C11 C 0.3107(3) 0.43175(7) 0.6277(2) 0.0466(5) Uani 1 1 d . . .
C12 C 0.3089(3) 0.48357(8) 0.6558(2) 0.0532(5) Uani 1 1 d . . .
C13 C 0.1980(3) 0.50228(8) 0.4145(2) 0.0525(5) Uani 1 1 d . . .
C14 C 0.1928(3) 0.45112(7) 0.3786(2) 0.0471(5) Uani 1 1 d . . .
C15 C 0.7597(4) 0.22688(10) 0.1895(3) 0.0696(7) Uani 1 1 d . . .
H15A H 0.8543 0.2203 0.1496 0.104 Uiso 1 1 calc R . .
H15B H 0.6436 0.2163 0.1235 0.104 Uiso 1 1 calc R . .
H15C H 0.7851 0.2084 0.2769 0.104 Uiso 1 1 calc R . .
C16 C 0.3890(3) 0.39517(8) 0.7471(2) 0.0488(5) Uani 1 1 d . . .
C17 C 0.3684(4) 0.36367(12) 0.9635(3) 0.0740(7) Uani 1 1 d . . .
H17A H 0.2802 0.3390 0.9694 0.111 Uiso 1 1 calc R . .
H17B H 0.3973 0.3859 1.0442 0.111 Uiso 1 1 calc R . .
H17C H 0.4778 0.3467 0.9628 0.111 Uiso 1 1 calc R . .
C18 C 0.1269(3) 0.43551(8) 0.2247(2) 0.0520(5) Uani 1 1 d . . .
C19 C -0.0748(4) 0.37996(13) 0.0570(3) 0.0831(9) Uani 1 1 d . . .
H19A H -0.1597 0.3532 0.0541 0.125 Uiso 1 1 calc R . .
H19B H 0.0244 0.3670 0.0299 0.125 Uiso 1 1 calc R . .
H19C H -0.1365 0.4063 -0.0078 0.125 Uiso 1 1 calc R . .
C20 C 0.3708(4) 0.50490(10) 0.8038(2) 0.0709(7) Uani 1 1 d . . .
H20A H 0.3479 0.5407 0.7996 0.106 Uiso 1 1 calc R . .
H20B H 0.4997 0.4988 0.8487 0.106 Uiso 1 1 calc R . .
H20C H 0.3045 0.4889 0.8579 0.106 Uiso 1 1 calc R . .
C21 C 0.1421(4) 0.54428(10) 0.3062(3) 0.0694(7) Uani 1 1 d . . .
H21A H 0.0474 0.5324 0.2225 0.104 Uiso 1 1 calc R . .
H21B H 0.2461 0.5548 0.2815 0.104 Uiso 1 1 calc R . .
H21C H 0.0970 0.5724 0.3456 0.104 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0620(8) 0.0391(8) 0.0682(8) -0.0045(6) 0.0298(7) -0.0089(6)
O2 0.0740(10) 0.0493(9) 0.0839(10) 0.0026(8) 0.0387(8) -0.0125(7)
O3 0.0730(10) 0.0558(10) 0.0714(9) -0.0030(7) 0.0386(8) 0.0001(7)
O4 0.0714(10) 0.0782(12) 0.0673(9) 0.0177(8) 0.0275(8) 0.0219(8)
O5 0.0716(10) 0.0712(12) 0.0569(8) 0.0148(7) 0.0305(7) 0.0129(8)
O6 0.0960(13) 0.0948(15) 0.0580(9) 0.0049(9) 0.0336(9) -0.0211(11)
O7 0.0622(9) 0.0661(10) 0.0478(7) -0.0043(6) 0.0153(6) -0.0110(7)
N1 0.0659(10) 0.0373(10) 0.0646(10) -0.0017(7) 0.0203(8) -0.0012(7)
C1 0.0540(10) 0.0444(12) 0.0550(10) 0.0018(8) 0.0181(8) -0.0056(8)
C2 0.0558(11) 0.0458(12) 0.0535(10) -0.0029(8) 0.0223(8) -0.0023(8)
C3 0.0492(9) 0.0399(10) 0.0391(8) 0.0016(7) 0.0120(7) -0.0001(7)
C4 0.0488(9) 0.0389(10) 0.0389(8) 0.0015(7) 0.0127(7) -0.0024(7)
C5 0.0549(10) 0.0362(10) 0.0480(9) 0.0023(7) 0.0168(8) -0.0033(7)
C6 0.0568(11) 0.0444(12) 0.0532(10) 0.0053(8) 0.0216(8) -0.0047(8)
C7 0.0569(11) 0.0503(12) 0.0450(9) 0.0018(8) 0.0208(8) 0.0016(8)
C8 0.0598(11) 0.0400(11) 0.0503(10) -0.0045(8) 0.0211(8) -0.0028(8)
C9 0.0510(10) 0.0388(10) 0.0449(9) 0.0008(7) 0.0140(7) -0.0066(7)
C10 0.0479(9) 0.0392(11) 0.0464(9) 0.0000(7) 0.0155(7) 0.0000(7)
C11 0.0515(10) 0.0407(11) 0.0472(9) -0.0014(8) 0.0162(8) -0.0028(7)
C12 0.0584(11) 0.0443(12) 0.0553(11) -0.0044(8) 0.0169(9) -0.0048(8)
C13 0.0519(10) 0.0434(11) 0.0614(11) 0.0051(9) 0.0182(9) -0.0004(8)
C14 0.0489(9) 0.0421(11) 0.0501(10) 0.0027(8) 0.0164(8) 0.0004(7)
C15 0.0762(15) 0.0639(16) 0.0731(14) -0.0189(12) 0.0308(11) 0.0009(12)
C16 0.0534(10) 0.0448(12) 0.0460(9) -0.0026(8) 0.0141(8) -0.0004(8)
C17 0.1004(19) 0.0707(17) 0.0577(12) 0.0156(11) 0.0354(12) 0.0086(14)
C18 0.0560(11) 0.0509(12) 0.0483(10) 0.0076(9) 0.0164(8) 0.0033(8)
C19 0.0811(17) 0.109(2) 0.0551(12) -0.0213(13) 0.0173(12) -0.0218(15)
C20 0.0914(17) 0.0541(14) 0.0629(13) -0.0137(11) 0.0201(12) -0.0116(12)
C21 0.0788(15) 0.0469(14) 0.0773(15) 0.0156(11) 0.0196(12) 0.0060(10)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.375(3) . ?
O1 C1 1.380(3) . ?
O2 C1 1.207(3) . ?
O3 C7 1.349(3) . ?
O3 C15 1.433(3) . ?
O4 C16 1.200(3) . ?
O5 C16 1.317(3) . ?
O5 C17 1.452(3) . ?
O6 C18 1.193(3) . ?
O7 C18 1.332(3) . ?
O7 C19 1.449(3) . ?
N1 C13 1.342(3) . ?
N1 C12 1.344(3) . ?
C1 C2 1.444(3) . ?
C2 C3 1.346(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.445(3) . ?
C3 C10 1.493(3) . ?
C4 C9 1.395(3) . ?
C4 C5 1.405(3) . ?
C5 C6 1.364(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.409(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.377(3) . ?
C8 C9 1.390(3) . ?
C8 H8A 0.9300 . ?
C10 C11 1.392(3) . ?
C10 C14 1.401(3) . ?
C11 C12 1.398(3) . ?
C11 C16 1.494(3) . ?
C12 C20 1.500(3) . ?
C13 C14 1.395(3) . ?
C13 C21 1.506(3) . ?
C14 C18 1.503(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O1 C1 121.93(17) . . ?
C7 O3 C15 118.04(19) . . ?
C16 O5 C17 117.45(19) . . ?
C18 O7 C19 117.0(2) . . ?
C13 N1 C12 119.49(19) . . ?
O2 C1 O1 116.6(2) . . ?
O2 C1 C2 126.4(2) . . ?
O1 C1 C2 116.94(19) . . ?
C3 C2 C1 121.9(2) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 119.59(19) . . ?
C2 C3 C10 120.9(2) . . ?
C4 C3 C10 119.52(18) . . ?
C9 C4 C5 117.05(19) . . ?
C9 C4 C3 118.16(18) . . ?
C5 C4 C3 124.70(18) . . ?
C6 C5 C4 121.27(19) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
O3 C7 C8 125.2(2) . . ?
O3 C7 C6 115.0(2) . . ?
C8 C7 C6 119.8(2) . . ?
C7 C8 C9 118.8(2) . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 H8A 120.6 . . ?
O1 C9 C8 116.48(18) . . ?
O1 C9 C4 120.86(19) . . ?
C8 C9 C4 122.59(19) . . ?
C11 C10 C14 118.12(18) . . ?
C11 C10 C3 119.59(16) . . ?
C14 C10 C3 122.28(17) . . ?
C10 C11 C12 119.48(18) . . ?
C10 C11 C16 120.23(18) . . ?
C12 C11 C16 120.12(17) . . ?
N1 C12 C11 121.71(19) . . ?
N1 C12 C20 115.4(2) . . ?
C11 C12 C20 122.9(2) . . ?
N1 C13 C14 121.90(18) . . ?
N1 C13 C21 114.5(2) . . ?
C14 C13 C21 123.6(2) . . ?
C13 C14 C10 119.27(18) . . ?
C13 C14 C18 119.89(18) . . ?
C10 C14 C18 120.84(18) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 O5 124.39(19) . . ?
O4 C16 C11 123.0(2) . . ?
O5 C16 C11 112.57(18) . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 O7 124.48(19) . . ?
O6 C18 C14 124.7(2) . . ?
O7 C18 C14 110.78(19) . . ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        72.62
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.052

# publcif 5413 _publcif_jmolscript.group loop start
loop_
_publcif_jmolscript.group
_publcif_jmolscript.id
_publcif_jmolscript.model
_publcif_jmolscript.model_type
_publcif_jmolscript.type
_publcif_jmolscript.type_group
_publcif_jmolscript.caption
_publcif_jmolscript.script

? ? ? ? ? ? ? ?
fig1 . 1 o jmolApplet . .
;
# Jmol state version 11.5.37  2008-04-29 08:46;
 # fullName = "jmolApplet0__229840044039907__";
 # documentBase = "http://127.0.0.1:57252/tmp/jmolo.1.htm";
 # codeBase = "http://127.0.0.1:57252/";


function _setWindowState();
# height 494;
# width 494;
 stateVersion = 1105037;
 backgroundColor = "[xffffff]";
 axis1Color = "[x000000]";
 axis2Color = "[x000000]";
 axis3Color = "[x000000]";
 ambientPercent = 45;
 diffusePercent = 84;
 specular = true;
 specularPercent = 22;
 specularPower = 40;
 specularExponent = 6;
 statusReporting  = true;
end function;

function _setFileState();

 set allowEmbeddedScripts false;
 set autoBond true;
 set appendNew true;
 set appletProxy "";
 set applySymmetryToBonds false;
 set bondRadiusMilliAngstroms 150;
 set bondTolerance 0.45;
 set defaultDirectory "";
 set defaultLattice {0.0 0.0 0.0};
 set defaultLoadScript "";
 set defaultVDW Jmol;
 set loadFormat "http://www.rcsb.org/pdb/files/%FILE.pdb";
 set forceAutoBond false;
 set minBondDistance 0.4;
 set percentVdwAtom 20;
 set smartAromatic true;
 load /*file*/"";

end function;

function _setVariableState();

  set defaultanglelabel "%VALUE %UNITS";
  set defaultcolorscheme "Jmol";
  set defaultdirectory "";
  set defaultdistancelabel "%VALUE %UNITS";
  set defaultdrawarrowscale 0.5;
  set defaultlattice "{0 0 0}";
  set defaultloadscript "";
  set defaulttorsionlabel "%VALUE %UNITS";
  set defaulttranslucent 0.5;
  set defaultvdw "Jmol";
 set allowembeddedscripts false;
 set allowrotateselected false;
 set appletproxy "";
 set applysymmetrytobonds false;
 set autobond true;
 set autofps false;
 set axes unitcell;
 set axesmode 2;
 set axesscale 2.0;
 set bondmodeor false;
 set bondradiusmilliangstroms 150;
 set bondtolerance 0.45;
 set cartoonrockets false;
 set chaincasesensitive false;
 set dataseparator "~~~";
 set delaymaximumms 0;
 set dipolescale 1.0;
 set disablepopupmenu false;
 set displaycellparameters false;
 set dotsselectedonly false;
 set dotsurface true;
 set drawpicking false;
 set dynamicmeasurements false;
 set ellipsoidarcs true;
 set ellipsoidaxes true;
 set ellipsoidaxisdiameter 0.02;
 set ellipsoidball true;
 set ellipsoiddotcount 200;
 set ellipsoiddots false;
 set ellipsoidfill true;
 set forceautobond false;
 set greyscalerendering false;
 set hbondsbackbone false;
 set hbondssolid false;
 set helppath "http://www.stolaf.edu/academics/chemapps/jmol/docs/index.htm";
 set hermitelevel 0;
 set hidenameinpopup false;
 set hidenavigationpoint false;
 set highresolution false;
 set historylevel 0;
 set hoverdelay 0.5;
 set isosurfacepropertysmoothing true;
 set justifymeasurements false;
 set loadformat "http://www.rcsb.org/pdb/files/%FILE.pdb";
 set measureallmodels false;
 set measurementlabels true;
 set minbonddistance 0.4;
 set navigationperiodic false;
 set navigationspeed 5.0;
 set percentvdwatom 20;
 set pickingspinrate 10;
 set propertyatomnumberfield 0;
 set propertycolorscheme "roygb";
 set propertydatafield 0;
 set rangeselected false;
 set ribbonaspectratio 16;
 set ribbonborder false;
 set rocketbarrels false;
 set selecthetero true;
 set selecthydrogen true;
 set sheetsmoothing 1.0;
 set showhiddenselectionhalos false;
 set showhydrogens true;
 set showmeasurements true;
 set showmultiplebonds true;
 set shownavigationpointalways false;
 set smartaromatic true;
 set solventprobe false;
 set solventproberadius 1.2;
 set ssbondsbackbone false;
 set stereodegrees 5;
 set strandcountformeshribbon 7;
 set strandcountforstrands 5;
 set testflag1 false;
 set testflag2 false;
 set testflag3 false;
 set testflag4 false;
 set tracealpha true;
 set usenumberlocalization true;
 set vectorscale 1.0;
 set vibrationperiod 1.0;
 set vibrationscale 1.0;
 set wireframerotation false;
 set zoomlarge true;
 set zshade false;

#user-defined variables; 
# --none--;

# label defaults;
 select none;
 color label none;
 background label none;
 set labelOffset 4 4;
 set labelAlignment left;
 set labelPointer off;
 font label 13.0 SansSerif Plain;

end function;

function _setModelState();

 select ({10 14 16 19 27:29 32:34 37:39 41:43 45:47});
 Spacefill 0.15;
 select ({0:9 11:13 15 17 18 20:26 30 31 35 36 40 44});
 Spacefill 0.0;
 select BONDS ({0:49});
 wireframe 0.07;
 color bonds opaque [x808080];

 measures delete;
 select *; set measures nanometers;
 font measures 16.0 Serif Bold;
 select measures ({null});
 select ({0:9 11:13 15 17 18 20:26 30 31 35 36 40 44});
 Ellipsoids 50;

 axes off;
 font axes 14.0 SansSerif Plain;
 axisScale = 2.0;

 boundBox off;

 unitcell off;

 frank on;
 font frank 16.0 SansSerif Bold;
 set fontScaling true;

end function;

function _setPerspectiveState();
 set perspectiveModel 11;
 set scaleAngstromsPerInch 0.0;
 set perspectiveDepth false;
 set visualRange 5.0;
 set cameraDepth 3.0;
 boundbox corners {-3.359065 0.0 -0.073244095} {7.7469997 26.404999 9.805332}
# volume = 2896.948;
 center {1.0545928 10.063297 4.1705537};
 moveto 0.0 { 661 94 744 151.81} 100.0 0.0 0.0 {1.0545928 10.063297 4.1705537}
8.362094 {0.0 0.0 0.0} -9.633933 -53.391117 50.0;;
 slab 100;depth 0;
 set spinX 0; set spinY 30; set spinZ 0; set spinFps 30;
end function;

function _setSelectionState();
 select ({0:47});
 set hideNotSelected false;
end function;

function _setState();
 initialize;
 set refreshing false;
 _setWindowState;
 _setFileState;
 _setVariableState;
 _setModelState;
 _setPerspectiveState;
 _setSelectionState;
 set refreshing true;
 set antialiasDisplay false;
 set antialiasTranslucent true;
 set antialiasImages true;
end function;

_setState;
;

# publcif 5413 _publcif_jmolscript.group loop end

_database_code_depnum_ccdc_archive 'CCDC 981123'
